Editing Xps.py

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1. Download this script and move xps.py to your ~/bin folder. Link to download: [[Image:Xps.tgz]]

2. chmod u+x ~/bin/xps.py 

3. Go to your calculation directory and run command: xps.py num  (num is the number of the atom which you are intersted in)

4  This script will move the selected atom to the end of POSCAR and modify the line 6 and 7 accordingly.

Note: 

1) By default, this script reads POSCAR as input, if you want to use CONTCAR, there are two options:

i) mv CONTCAR POSCAR 

ii) In line 16 of the script, change f = open("POSCAR", 'r') to f = open("CONTCAR", 'r')

2) You will get a kind Warning about the INCAR setting in your next XPS calculations, it is not the problem of the script.

[[Image:Xps.png]]

Enjoy